3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C21H15Br2N3O2 — CID 6109314

About 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 6109314) has the molecular formula C21H15Br2N3O2 and a molecular weight of 501.18 g/mol. Its IUPAC name is 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 6109314
• Molecular Formula: C21H15Br2N3O2
• Molecular Weight: 501.18 g/mol
• Exact Mass: 498.95
• IUPAC Name: 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(Br)c1)/C(=C\c1cccnc1)NC(=O)c1cccc(Br)c1
• InChI: InChI=1S/C21H15Br2N3O2/c22-16-6-1-5-15(11-16)20(27)26-19(10-14-4-3-9-24-13-14)21(28)25-18-8-2-7-17(23)12-18/h1-13H,(H,25,28)(H,26,27)/b19-10+
• InChIKey: NXGKYONHHODAIH-VXLYETTFSA-N
• XLogP: 5.02
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.18
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 6109314) is 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(Nc1cccc(Br)c1)/C(=C\c1cccnc1)NC(=O)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is NXGKYONHHODAIH-VXLYETTFSA-N. The full InChI is InChI=1S/C21H15Br2N3O2/c22-16-6-1-5-15(11-16)20(27)26-19(10-14-4-3-9-24-13-14)21(28)25-18-8-2-7-17(23)12-18/h1-13H,(H,25,28)(H,26,27)/b19-10+.

What are the key properties of 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 501.18 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6109314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).